CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C4V	¹A₁

Energy calculated at MP2=FULL/6-311+G(3df,2p)

	hartrees
Energy at 0K	-129.344380
Energy at 298.15K	-129.355019
HF Energy	-128.620548
Nuclear repulsion energy	136.947360

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2=FULL/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2781	2621	29.94
2	A₁	2763	2605	3.55
3	A₁	2043	1926	10.91
4	A₁	1176	1109	3.16
5	A₁	1024	965	0.16
6	A₁	832	784	1.99
7	A₁	733	691	0.13
8	A₂	1537	1449	0.00
9	A₂	894	843	0.00
10	B₁	2005	1890	0.00
11	B₁	1039	980	0.00
12	B₁	797	752	0.00
13	B₁	624	588	0.00
14	B₂	2751	2593	0.00
15	B₂	1727	1628	0.00
16	B₂	824	776	0.00
17	B₂	738	695	0.00
18	B₂	503	474	0.00
19	E	2759	2601	96.29
19	E	2759	2601	96.29
20	E	2007	1892	18.33
20	E	2007	1892	18.33
21	E	1594	1503	80.93
21	E	1594	1503	80.93
22	E	1091	1028	3.26
22	E	1091	1028	3.26
23	E	966	910	15.19
23	E	966	910	15.19
24	E	918	865	16.05
24	E	918	865	16.05
25	E	824	777	0.00
25	E	824	777	0.00
26	E	660	622	9.41
26	E	660	622	9.41
27	E	605	571	3.69
27	E	605	571	3.69

Unscaled Zero Point Vibrational Energy (zpe) 23817.2 cm^-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 22452.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-311+G(3df,2p)

A	B	C
0.23851	0.23851	0.16770

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-311+G(3df,2p)

Point Group is C_4v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.981
H2	0.000	0.000	2.155
B3	0.000	1.258	-0.142
B4	1.258	0.000	-0.142
B5	0.000	-1.258	-0.142
B6	-1.258	0.000	-0.142
H7	0.000	2.428	-0.014
H8	2.428	0.000	-0.014
H9	0.000	-2.428	-0.014
H10	-2.428	0.000	-0.014
H11	0.939	0.939	-1.039
H12	0.939	-0.939	-1.039
H13	-0.939	-0.939	-1.039
H14	-0.939	0.939	-1.039

Atom - Atom Distances (Å)

	B1	H2	B3	B4	B5	B6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.1746	1.6859	1.6859	1.6859	1.6859	2.6241	2.6241	2.6241	2.6241	2.4170	2.4170	2.4170	2.4170
H2	1.1746		2.6192	2.6192	2.6192	2.6192	3.2562	3.2562	3.2562	3.2562	3.4594	3.4594	3.4594	3.4594
B3	1.6859	2.6192		1.7785	2.5152	1.7785	1.1776	2.7375	3.6880	2.7375	1.3370	2.5513	2.5513	1.3370
B4	1.6859	2.6192	1.7785		1.7785	2.5152	2.7375	1.1776	2.7375	3.6880	1.3370	1.3370	2.5513	2.5513
B5	1.6859	2.6192	2.5152	1.7785		1.7785	3.6880	2.7375	1.1776	2.7375	2.5513	1.3370	1.3370	2.5513
B6	1.6859	2.6192	1.7785	2.5152	1.7785		2.7375	3.6880	2.7375	1.1776	2.5513	2.5513	1.3370	1.3370
H7	2.6241	3.2562	1.1776	2.7375	3.6880	2.7375		3.4340	4.8564	3.4340	2.0373	3.6424	3.6424	2.0373
H8	2.6241	3.2562	2.7375	1.1776	2.7375	3.6880	3.4340		3.4340	4.8564	2.0373	2.0373	3.6424	3.6424
H9	2.6241	3.2562	3.6880	2.7375	1.1776	2.7375	4.8564	3.4340		3.4340	3.6424	2.0373	2.0373	3.6424
H10	2.6241	3.2562	2.7375	3.6880	2.7375	1.1776	3.4340	4.8564	3.4340		3.6424	3.6424	2.0373	2.0373
H11	2.4170	3.4594	1.3370	1.3370	2.5513	2.5513	2.0373	2.0373	3.6424	3.6424		1.8772	2.6547	1.8772
H12	2.4170	3.4594	2.5513	1.3370	1.3370	2.5513	3.6424	2.0373	2.0373	3.6424	1.8772		1.8772	2.6547
H13	2.4170	3.4594	2.5513	2.5513	1.3370	1.3370	3.6424	3.6424	2.0373	2.0373	2.6547	1.8772		1.8772
H14	2.4170	3.4594	1.3370	2.5513	2.5513	1.3370	2.0373	3.6424	3.6424	2.0373	1.8772	2.6547	1.8772

picture of pentaborane9 state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B3	B4	58.166	B1	B3	B6	58.166
B1	B3	H7	132.000	B1	B3	H11	105.599
B1	B3	H14	105.599	B1	B4	B3	58.166
B1	B4	B5	58.166	B1	B4	H11	105.599
B1	B4	H12	105.599	B1	B5	B6	58.166
B1	B5	H9	132.000	B1	B5	H12	105.599
B1	B5	H13	105.599	B1	B6	H10	132.000
B1	B6	H13	105.599	B1	B6	H14	105.599
B2	B1	B3	131.760	B2	B1	B4	131.760
B2	B1	B5	131.760	B2	B1	B6	131.760
B3	B1	B4	63.668	B3	B1	B5	96.480
B3	B1	B6	63.668	B3	B4	B5	90.000
B3	B4	H8	134.662	B3	B4	H11	48.308
B3	B4	H12	109.127	B3	B6	B5	90.000
B3	B6	H10	134.662	B3	B6	H13	109.127
B3	B6	H14	48.308	B3	H11	B4	83.384
B3	H14	B6	83.384	B4	B1	B5	63.668
B4	B1	B6	96.480	B4	B3	B6	90.000
B4	B3	H7	134.662	B4	B3	H11	48.308
B4	B3	H14	109.127	B4	B5	B6	90.000
B4	B5	H9	134.662	B4	B5	H12	48.308
B4	B5	H13	109.127	B4	H12	B5	83.384
B5	B1	B6	63.668	B5	B4	H8	134.662
B5	B4	H11	109.127	B5	B4	H12	48.308
B5	B6	H10	134.662	B5	B6	H13	48.308
B5	B6	H14	109.127	B5	H13	B6	83.384
B6	B3	H7	134.662	B6	B3	H11	109.127
B6	B3	H14	48.308	B6	B5	H9	134.662
B6	B5	H12	109.127	B6	B5	H13	48.308
H7	B3	H11	108.068	H7	B3	H14	108.068
H8	B4	H11	108.068	H8	B4	H12	108.068
H9	B5	H12	108.068	H9	B5	H13	108.068
H10	B6	H13	108.068	H10	B6	H14	108.068

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for B₅H₉ (pentaborane9)

using model chemistry: MP2=FULL/6-311+G(3df,2p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for B5H9 (pentaborane9)

using model chemistry: MP2=FULL/6-311+G(3df,2p)

States and conformations

All results from a given calculation for B₅H₉ (pentaborane9)